2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid

C21H33N3O4 — CID 170226705

IUPAC2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
SMILESCc1ccc(CN2CCCCCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-18-5-7-19(8-6-18)15-22-9-3-2-4-10-23(16-20(25)26)12-14-24(13-11-22)17-21(27)28/h5-8H,2-4,9-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyKTOQHEHAXCZZCI-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.75
Rot. Bonds6

About 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid (PubChem CID 170226705) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
PubChem CID170226705
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
SMILESCc1ccc(CN2CCCCCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-18-5-7-19(8-6-18)15-22-9-3-2-4-10-23(16-20(25)26)12-14-24(13-11-22)17-21(27)28/h5-8H,2-4,9-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyKTOQHEHAXCZZCI-UHFFFAOYSA-N
XLogP1.75
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methylphenyl)methyl]azepane
CID 3951815
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
CID 156826779
CID 156826779
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2-methyl-3-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323010
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176864130
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid (CID 170226705) is 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid is Cc1ccc(CN2CCCCCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid?
The InChIKey is KTOQHEHAXCZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-18-5-7-19(8-6-18)15-22-9-3-2-4-10-23(16-20(25)26)12-14-24(13-11-22)17-21(27)28/h5-8H,2-4,9-17H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid has a molecular weight of 391.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170226705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).